6NUO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nuo by Molmil](/molmil-images/mine/6nuo) | Modified tRNA(Pro) bound to Thermus thermophilus 70S (cognate) | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Hoffer, E.D, Subaramanian, S, Hong, S, Maehigashi, T, Dunham, C.M. | Deposit date: | 2019-02-01 | Release date: | 2020-10-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural insights into mRNA reading frame regulation by tRNA modification and slippery codon-anticodon pairing. Elife, 9, 2020
|
|
3LJJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ljj by Molmil](/molmil-images/mine/3ljj) | Bovine trypsin in complex with UB-THR 10 | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | Deposit date: | 2010-01-26 | Release date: | 2010-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties. J.Mol.Biol., 405, 2011
|
|
6MWW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mww by Molmil](/molmil-images/mine/6mww) | LasR LBD:BB0126 complex | Descriptor: | 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide, Transcriptional regulator LasR | Authors: | Bassler, B.L, Paczkowski, J.E. | Deposit date: | 2018-10-30 | Release date: | 2019-04-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | An Autoinducer Analogue Reveals an Alternative Mode of Ligand Binding for the LasR Quorum-Sensing Receptor. Acs Chem.Biol., 14, 2019
|
|
7F3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f3z by Molmil](/molmil-images/mine/7f3z) | Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... | Authors: | Vanichtanankul, J, Tanramluk, D, Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2021-06-17 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure, 30, 2022
|
|
6MWL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mwl by Molmil](/molmil-images/mine/6mwl) | LasR LBD:mBTL complex | Descriptor: | 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide, Transcriptional regulator LasR | Authors: | Bassler, B.L, Paczkowski, J.E. | Deposit date: | 2018-10-29 | Release date: | 2019-04-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | An Autoinducer Analogue Reveals an Alternative Mode of Ligand Binding for the LasR Quorum-Sensing Receptor. Acs Chem.Biol., 14, 2019
|
|
6MWH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mwh by Molmil](/molmil-images/mine/6mwh) | LasR LBD:BB0020 complex | Descriptor: | 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide, Transcriptional regulator LasR | Authors: | Bassler, B.L, Paczkowski, J.E. | Deposit date: | 2018-10-29 | Release date: | 2019-04-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | An Autoinducer Analogue Reveals an Alternative Mode of Ligand Binding for the LasR Quorum-Sensing Receptor. Acs Chem.Biol., 14, 2019
|
|
5L41
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l41 by Molmil](/molmil-images/mine/5l41) | Thermolysin in complex with JC148 (MPD cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-24 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
|
|
2ISJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2isj by Molmil](/molmil-images/mine/2isj) | BluB bound to oxidized FMN | Descriptor: | BluB, FLAVIN MONONUCLEOTIDE | Authors: | Larsen, N.A, Taga, M.E, Howard-Jones, A.R, Walsh, C.T, Walker, G.C. | Deposit date: | 2006-10-17 | Release date: | 2007-03-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | BluB cannibalizes flavin to form the lower ligand of vitamin B12. Nature, 446, 2007
|
|
5L8P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l8p by Molmil](/molmil-images/mine/5l8p) | Thermolysin in complex with JC114 (PEG400 cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-06-08 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
|
|
5L3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5l3u by Molmil](/molmil-images/mine/5l3u) | Thermolysin in complex with JC149 (MPD cryo protectant) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide, ... | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | Deposit date: | 2016-05-24 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
|
|
7OPR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7opr by Molmil](/molmil-images/mine/7opr) | Rab27a fusion with Slp2a-RBDa1 effector covalent adduct with CB1 in C123 | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Jamshidiha, M, Tersa, M, Lanyon-Hogg, T, Perez-Dorado, I, Sutherell, C.L, De Vita, E, Morgan, R.M.L, Tate, E.W, Cota, E. | Deposit date: | 2021-06-01 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identification of the first structurally validated covalent ligands of the small GTPase RAB27A. Rsc Med Chem, 13, 2022
|
|
5MGK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mgk by Molmil](/molmil-images/mine/5mgk) | |
7A77
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a77 by Molmil](/molmil-images/mine/7a77) | Crystal structure of RXR alpha LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ... | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-27 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms. Int J Mol Sci, 21, 2020
|
|
7A79
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a79 by Molmil](/molmil-images/mine/7a79) | Crystal structure of RXR gamma LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | Nuclear receptor coactivator 2, PALMITIC ACID, Retinoic acid receptor RXR-gamma | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-27 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms. Int J Mol Sci, 21, 2020
|
|
8P57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p57 by Molmil](/molmil-images/mine/8p57) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P55
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p55 by Molmil](/molmil-images/mine/8p55) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5a by Molmil](/molmil-images/mine/8p5a) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P87
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p87 by Molmil](/molmil-images/mine/8p87) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-31 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P56
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p56 by Molmil](/molmil-images/mine/8p56) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5c by Molmil](/molmil-images/mine/8p5c) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ACETATE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p54 by Molmil](/molmil-images/mine/8p54) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
8P5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p5b by Molmil](/molmil-images/mine/8p5b) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2023-05-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
|
|
6T2J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t2j by Molmil](/molmil-images/mine/6t2j) | dAb3 | Descriptor: | PHOSPHATE ION, Single domain antibody | Authors: | Tsai, Y.-C.I, House, D, Rittinger, K. | Deposit date: | 2019-10-08 | Release date: | 2019-11-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Single-Domain Antibodies as Crystallization Chaperones to Enable Structure-Based Inhibitor Development for RBR E3 Ubiquitin Ligases. Cell Chem Biol, 27, 2020
|
|
5MGJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mgj by Molmil](/molmil-images/mine/5mgj) | |
5MGL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mgl by Molmil](/molmil-images/mine/5mgl) | |